.png){kind=icon}
返回
Solving the Schrodinger equation using program synthesis
.png){kind=icon}
OA
AI
DOI：10.1063/5.0062497.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We demonstrate that a program synthesis approach based on a linear code representation can be used to generate algorithms that approximate the ground-state solutions of one-dimensional time-independent Schrodinger equations constructed with bound polynomial potential energy surfaces (PESs). Here, an algorithm is constructed as a linear series of instructions operating on a set of input vectors, matrices, and constants that define the problem characteristics, such as the PES. Discrete optimization is performed using simulated annealing in order to identify sequences of code-lines, operating on the program inputs that can reproduce the expected ground-state wavefunctions psi(x) for a set of target PESs. The outcome of this optimization is not simply a mathematical function approximating psi(x) but is, instead, a complete algorithm that converts the input vectors describing the system into a ground-state solution of the Schrodinger equation. These initial results point the way toward an alternative route for developing novel algorithms for quantum chemistry applications.
Keyword:
NEURAL-NETWORK
COUPLED-CLUSTER
SMALL MOLECULES
DATABASE
APPROXIMATION
TUTORIAL
MODEL
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
.png){kind=icon}
Silicon increases the production and quality of cherry tomato under different electrical conductivity levels硅在不同电导率水平下增加了樱桃番茄的产量和质量。OAAI
OAAI分享收藏OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital featuresOrbNet: 使用对称适应的原子轨道特征进行量子化学的深度学习
OAAI
OAAI分享收藏
查看更多内容